Related papers: Molecular static simulation of edge dislocation co…
Plastic response due to dislocation activity under intense electric fields is proposed as a source of breakdown. A model is formulated based on stochastic multiplication and arrest under the stress generated by the field. A critical…
We present a mesoscale description of deformations and defects in thin, flexible sheets with crystalline order, tackling the interplay between in-plane elasticity, out-of-plane deformation, as well as dislocation nucleation and motion. Our…
Dislocation velocities and mobilities are studied by Molecular Dynamics simulations for edge and screw dislocations in pure aluminum and nickel, and edge dislocations in Al-2.5%Mg and Al-5.0%Mg random substitutional alloys using EAM…
Grain structure plays a key role in the mechanical properties of alloy materials. Engineering the grain structure requires a comprehensive understanding of the evolution of grain boundaries (GBs) when a material is subjected to various…
It is shown that in core-radius cutoff regularized simplified elasticity (where the elastic energy depends quadratically on the full displacement gradient rather than its symmetrized version), the force on a dislocation curve by the…
Nuclides sharing the same mass number (isobars) are observed ubiquitously along the stability line. While having nearly identical radii, stable isobars can differ in shape, and present in particular different quadrupole deformations. We…
Dislocation nucleation in homogeneous crystals initially unfolds as a linear symmetry-breaking elastic instability. In the absence of explicit nucleation centers, such instability develops simultaneously all over the crystal and due to the…
The essential role of long range elastic interactions in recrystallization is demonstrated using a simple analytical model: pileup rearrangements following absorption of leading dislocations by a dislocation-free embryo provides an…
Molecular dynamics (MD) simulations were performed to investigate the influence of mechanical strain on irradiation-induced defect and dislocation evolution in nickel single crystals subjected to cumulative overlapping 5 keV collision…
Twin growth in hexagonal close-packed zirconium is investigated at the atomic scale by modeling the various disconnections that can exist on twin boundaries. Thanks to a coupling with elasticity theory, core energies are extracted from…
We present a theoretical approach to calculate the molecular magnetic anisotropy parameters, $D_M$ and $E_M$ for single molecule magnets in any eigenstate of the exchange Hamiltonian, treating the anisotropy Hamiltonian as a perturbation.…
Refractory multi-principal element alloys exhibiting promising mechanical properties such as excellent strength retention at elevated temperatures have been attracting increasing attention. Although their inherent chemical complexity is…
We consider the coupling between an external electric field and dissociated ions embedded in anisotropic polarizable media such as block copolymers. We argue that the presence of such ions can induce strong morphological changes and even…
Confinement can substantially alter the physicochemical properties of materials by breaking translational isotropy and rendering all physical properties position-dependent. Molecular dynamics (MD) simulations have proven instrumental in…
Dislocation-assisted phase separation processes in binary systems subjected to irradiation effect are studied analytically and numerically. Irradiation is described by athermal atomic mixing in the form of ballistic flux with spatially…
This work addresses differences in predicted elastic fields created by dislocations either by the Phase Field Crystal (PFC) model, or by static Field Dislocation Mechanics (FDM). The PFC order parameter describes the topological content of…
Here we present a model to study the micro-plastic regime of a stress-strain curve. In this model an explicit dislocation population represents the mobile dislocation content and an internal shear-stress field represents a mean-field…
Atomic displacement parameters (ADPs) are crystallographic information that describe the statistical distribution of atoms around an atom site. Anisotropic ADPs by atom were directly derived from classical molecular dynamics (MD)…
Backward elastic electron scattering from odd-A nuclear targets is characterized by magnetic form factors containing precise information on the nuclear structure. We study the sensitivity of the magnetic form factors to structural effects…
The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the x-ray damage effects observed in x-ray scattering measurements of biological and chemical materials, as well…